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13 Jun 2011 | | Contributor(s):: Benjamin Han, Andrew Taber, Keith Gilmore, David Prendergast
Calculate core level x-ray absorption spectra for molecules and crystals
Bryan M. Wong
Molecular Modeling and Electronic Structure Calculations
28 Apr 2017 | | Contributor(s):: George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden
This is a purely computational project that is concerned with using the nanoHUB tool QC-Lab to create and optimize molecules, and to study their spectroscopic and structural properties. The molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool can...
NEMO5 Tutorial 4B: Device Modeling - Metals
18 Jul 2012 | | Contributor(s):: Ganesh Krishna Hegde
Describes some of the modifications made to NEMO5 to include Nth nearest neighbor interactions so that metal electronic structure and transport can be studied. Also includes instructions on how to use NEMO5 input decks to obtain bulk metallic band structures.
OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules
18 Feb 2015 | | Contributor(s):: Alejandro Strachan
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study bonding in two simple molecules: H2 and He2. The tutorial shows how to compute energy as a function of bond distance and extract the equilibrium bond distance and bond...
OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure and bonding in the O2 molecular. The tutorial shows how to predict the relaxed bond distance in O2 (i.e. minimum energy structure) both for...
OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure of the oxygen atom. The tutorial shows how to compute energy for the spin 1 (triplet) and spin 0 (singlet) states and analyze the exchange...
Why quantum dot simulation domain must contain multi-million atoms?
04 Jan 2013 | | Contributor(s):: Muhammad Usman
The InGaAs quantum dots obtained from the self-assembly growth process are heavily strained. The long-range strain and piezoelectric fields significantly modifies the electronic structure of the quantum dots. This imposes a critical constraint on the minimum size of the simulation domain to...